ChemSpider 2D Image | 4-mercapto-4-methyl-2-pentanol | C6H14OS

4-mercapto-4-methyl-2-pentanol

  • Molecular FormulaC6H14OS
  • Average mass134.240 Da
  • Monoisotopic mass134.076538 Da
  • ChemSpider ID4934681

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(±)-4-MERCAPTO-4-METHYL-2-PENTANOL
2-Pentanol, 4-mercapto-4-methyl
2-Pentanol, 4-mercapto-4-methyl- [ACD/Index Name]
31539-84-1 [RN]
4-mercapto-4-methyl-2-pentanol
4-MERCAPTO-4-METHYL-2-PENTANOL, (±)-
4-Mercapto-4-methylpentan-2-ol
4-Methyl-4-sulfanyl-2-pentanol [ACD/IUPAC Name]
4-Methyl-4-sulfanyl-2-pentanol [German] [ACD/IUPAC Name]
4-Méthyl-4-sulfanyl-2-pentanol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TG884YY7A6 [DBID]
UNII:TG884YY7A6 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Clear, colourless to pale yellow liquid; Floral, fruity aroma Food and Agriculture Organization of the United Nations 4-Mercapto-4-methyl-2-pentanol
    • Safety:

      22-36/37/38 Alfa Aesar H32107
      26-36/37 Alfa Aesar H32107
      H302-H315-H319-H335 Alfa Aesar H32107
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H32107
      Warning Alfa Aesar H32107
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H32107
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      976 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 255391652; Active phase: 5 % Phenyl methyl siloxane; Data type: Normal alkane RI; Authors: Kleinhenz, J.K.; Kuo, C.J.; Harper., W.J., Evaluation of polyfunctional thiol compounds in aged Cheddar cheese: identification, Milchwissenschaft, 61(3), 2006, 300-304.) NIST Spectra nist ri
      1042 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 290 C; CAS no: 255391652; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M., Aroma composition changes in early season grapefruit juice produced from thermal concentration, J. Agric. Food Chem., 50, 2002, 813-819.) NIST Spectra nist ri
      1547 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(15min); CAS no: 255391652; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri
      1534 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 255391652; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M., Aroma composition changes in early season grapefruit juice produced from thermal concentration, J. Agric. Food Chem., 50, 2002, 813-819.) NIST Spectra nist ri
    • Retention Index (Linear):

      1042 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 255391652; Active phase: DB-1; Data type: Linear RI; Authors: Rouseff, R.; Smoot, J.; Valim, F.; Dreher, G.; Mahattanatawee, k.; Bell, W.; Blaze, M., Flavor Database, 2002.) NIST Spectra nist ri
      1039 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 255391652; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 118, 2005, 414-418.) NIST Spectra nist ri
      1567 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 255391652; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Lin, J.; Rouseff, R.L., Characterization of aroma-impact compounds in cold-pressed grapefruit oil using time-intensity GC-olfactometry and GC-MS, Flavour Fragr. J., 16, 2001, 457-463.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 197.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.5±6.0 kJ/mol
Flash Point: 73.3±22.6 °C
Index of Refraction: 1.474
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.61
ACD/KOC (pH 5.5): 175.79
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.61
ACD/KOC (pH 7.4): 175.76
Polar Surface Area: 59 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 139.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3939
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9648 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.516E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -4.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.6218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8504  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5415
   Biowin6 (MITI Non-Linear Model):   0.6086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2560
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 6.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  5.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  4.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9066 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.334
      Log Koc:  0.921 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.518 (BCF = 3.299)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1723  hours   (71.79 days)
    Half-Life from Model Lake : 1.889E+004  hours   (787.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.661           5.98         1000       
   Water     36.7            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 399 hr




                    

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